GENERAL INFO

Title: 000298376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N3O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1198.79643014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4624 2.4040 2.5956 3.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3479 -162.1022 -161.4161 -0.2616 1.6092 -13.7284

JOB |

Energies

Energy Value Units
SCF Done: -1198.79643645 Eh
Zero-point correction 0.334150 Eh
Thermal correction to Energy 0.357489 Eh
Thermal correction to Enthalpy 0.358433 Eh
Thermal correction to Gibbs Free Energy 0.279692 Eh
Sum of electronic and zero-point Energies -1198.462287 Eh
Sum of electronic and thermal Energies -1198.438948 Eh
Sum of electronic and thermal Enthalpies -1198.438004 Eh
Sum of electronic and thermal Free Energies -1198.516745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5105 -3.5143 0.1518 3.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5532 -175.2904 -148.0605 2.0799 -1.1705 -0.1120

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